(4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(2-methylphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 717414
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c(C)cccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C18H26N2O4S/c1-14-4-2-3-5-15(14)6-7-18(22)20-9-8-19(10-11-21)16-12-25(23,24)13-17(16)20/h2-5,16-17,21H,6-13H2,1H3/t16-,17+/m1/s1
• InChIKey: MQOKQMSSJLPUGF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(2-methylphenyl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[3-(2-methylphenyl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[3-(2-methylphenyl)propanoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06476542
• LogD (pH = 7.4): 0.14517441
• Log P: 0.1463022
• 摩尔折射率: 95.908 cm^3
• 极化性: 38.44523 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5